ChemSpider 2D Image | 1-[(2,4-Dimethoxyphenyl)sulfonyl]-1H-pyrrole | C12H13NO4S

1-[(2,4-Dimethoxyphenyl)sulfonyl]-1H-pyrrole

  • Molecular FormulaC12H13NO4S
  • Average mass267.301 Da
  • Monoisotopic mass267.056519 Da
  • ChemSpider ID4969245

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-[(2,4-Dimethoxyphenyl)sulfonyl]-1H-pyrrol [German] [ACD/IUPAC Name]
1-[(2,4-Dimethoxyphenyl)sulfonyl]-1H-pyrrole [ACD/IUPAC Name]
1-[(2,4-Diméthoxyphényl)sulfonyl]-1H-pyrrole [French] [ACD/IUPAC Name]
1H-Pyrrole, 1-[(2,4-dimethoxyphenyl)sulfonyl]- [ACD/Index Name]
883543-89-3 [RN]
[(2,4-dimethoxyphenyl)sulfonyl]pyrrole
1-(2,4-Dimethoxy-benzenesulfonyl)-1H-pyrrole
MFCD05144877

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06726332 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 449.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 225.8±31.5 °C
Index of Refraction: 1.566
Molar Refractivity: 68.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.04
ACD/KOC (pH 5.5): 318.44
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.04
ACD/KOC (pH 7.4): 318.44
Polar Surface Area: 66 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 211.1±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-007  (Modified Grain method)
    Subcooled liquid VP: 1.38E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  184.6
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.498 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.578E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -9.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8841
   Biowin2 (Non-Linear Model)     :   0.9761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4922  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3657
   Biowin6 (MITI Non-Linear Model):   0.1590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3650
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00184 Pa (1.38E-005 mm Hg)
  Log Koa (Koawin est  ): 11.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0556 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.3629 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.791 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0855 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1012
      Log Koc:  3.005 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.113 (BCF = 12.97)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.06E+008  hours   (4.417E+006 days)
    Half-Life from Model Lake : 1.156E+009  hours   (4.818E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.29e-005       1.58         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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